PDB Entry (4mvc) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4mvc | Resolution: 3.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 24275660 | DOI: 10.1074/jbc.M113.526970 | |
Protein |
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Protein Name: Choline-phosphate cytidylyltransferase A | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: P19836 (PCY1A_RAT) | Organism: Rattus norvegicus |
Gene Symbol: Pcyt1a | Gene ID: 140544 |
Pocket Descriptors | |
Volume: 985.92 | Depth: 20.8423 |
Hydrophobicity: 0.700855 | Drug Score: 0.80051 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM | ||
HET ID: CDC | PubChem: 11583971, 13804, 76963096 | |
DrugBank: DB04290 | ChEMBL: CHEMBL1231700 | |
Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N | ||
Standard InChI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 | ||
Molecular Formula: C14H26N4O11P2 | Mol. Weight: 488.32397 | Heavy Atoms: 31 |
Charge: 0 | Is Chiral: True | logP: -0.5791 |
HBD: 4 | HBA: 14 | TPSA: 235.34 |
#Bonds: 36 | #Rotatable Bonds: 10 | Shape Complexity: 0.71428573 |
Stereocomplexity: 0.42857143 | Ligand Type: Small Molecule |
Binding Affinity |
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